Substituent effects on gas-phase homolytic Fe-N bond energies of m
-G-C6
H4
NHFe(CO)2
(η5
-C5
H5
) and m
-G-C6
H4
N(COMe)Fe(CO)2
(η5
-C5
H5
) studied using density functional theory methods

Qing Zeng; Zucheng Li; Yi-Bo Wang

doi:10.1002/poc.3782

Substituent effects on gas-phase homolytic Fe-N bond energies of m -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 N(COMe)Fe(CO)2 (η5 -C5 H5 ) studied using density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.3782 ◽

2017 ◽

Vol 31 (4) ◽

pp. e3782

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yi-Bo Wang

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory

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Hartree-Fock and density functional theory study of remote substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies of p -G-C6 H4 OFe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 SFe(CO)2 (η 5 -C5 H5 )

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Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of m -G-C6 H4 OFe(CO)2 (η5 -C5 H5 ) and m -G-C6 H4 SFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

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Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock

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Density functional theory study of substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies ofm-G-C6H4OFe(CO)2(η5-C5H5) andm-G-C6H4SFe(CO)2(η5-C5H5)

Journal of Physical Organic Chemistry ◽

10.1002/poc.3582 ◽

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Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory

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Remote substituent effects on gas-phase homolytic Fe-O and Fe-S bond energies of p -G-C6 H4 OFe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 SFe(CO)2 (η 5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

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Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Gas Phase ◽

Density Functional ◽

Substituent Effects ◽

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Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe-N bond energies ofp-G-C6H4NHFe(CO)2(η5-C5H5) andp-G-C6H4N(COMe)Fe(CO)2(η5-C5H5)

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Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Remote substituent effects on homolytic Fe-N bond energies of p -G-C6 H4 NHFe(CO)2 (η5 -C5 H5 ) and p -G-C6 H4 (COMe)NFe(CO)2 (η5 -C5 H5 ) studied using Hartree-Fock and density functional theory methods

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Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

Download Full-text

Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe―C bond energies of p -G-C6 H4 CH2 Fe(CO)2 (η5 -C5 H5 ) and p -G-C6 H4 (H)(CN)CFe(CO)2 (η5 -C5 H5 )

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Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

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